(E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol

C24H32N4O8S — CID 88622524

IUPAC(E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C/C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C13H24N4O3S.C11H8O5/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;12-9(13)6-7-10(14)16-11(15)8-4-2-1-3-5-8/h10,14,18H,4-9H2,1-3H3;1-7H,(H,12,13)/b;7-6+/t10-;/m0./s1
InChIKeyYZRGYNNDQKIEPP-VDQNXCGCSA-N
MW536.61 g/mol
LogP1.51
Rot. Bonds9

About (E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol

(E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol (PubChem CID 88622524) has the molecular formula C24H32N4O8S and a molecular weight of 536.61 g/mol. Its IUPAC name is (E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
PubChem CID88622524
Molecular FormulaC24H32N4O8S
Molecular Weight536.61 g/mol
Exact Mass536.19
IUPAC Name(E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C/C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C13H24N4O3S.C11H8O5/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;12-9(13)6-7-10(14)16-11(15)8-4-2-1-3-5-8/h10,14,18H,4-9H2,1-3H3;1-7H,(H,12,13)/b;7-6+/t10-;/m0./s1
InChIKeyYZRGYNNDQKIEPP-VDQNXCGCSA-N
XLogP1.51
TPSA160.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol?
The IUPAC name of (E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol (CID 88622524) is (E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol.
What is the SMILES notation for (E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol?
The canonical SMILES for (E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol is CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C/C(=O)OC(=O)c1ccccc1.
What is the InChIKey of (E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol?
The InChIKey is YZRGYNNDQKIEPP-VDQNXCGCSA-N. The full InChI is InChI=1S/C13H24N4O3S.C11H8O5/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;12-9(13)6-7-10(14)16-11(15)8-4-2-1-3-5-8/h10,14,18H,4-9H2,1-3H3;1-7H,(H,12,13)/b;7-6+/t10-;/m0./s1.
What are the key properties of (E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol?
(E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol has a molecular weight of 536.61 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol is sourced from PubChem (CID 88622524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).